LAMMPS (09 Jan 2020)
units		metal
dimension	3
boundary	p f p

atom_style	atomic
neighbor	2.0 bin

# create geometry

lattice		sc 10
Lattice spacing in x,y,z = 10 10 10
region		box block 0 10 0 10 0 10
create_box	1 box
Created orthogonal box = (0 0 0) to (100 100 100)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 1000 atoms
  create_atoms CPU = 0 secs

mass		1 39.95

# LJ potentials

pair_style	lj/cut 8.5
pair_coeff	* * 0.01 3.4 8.5

# initial velocities

velocity	all create 300 482748
fix		1 all nve

# CCL reflection model
# upper wall velocity = 0.1, lower wall fixed,
# accommodation coefficients = 0.1, 0.2 and 0.3 along directions x,y,z

fix ywalls all wall/reflect/stochastic ccl 345533     ylo EDGE 300 0 0 0 0.1 0.2 0.3 yhi EDGE 300 0.1 0 0 0.1 0.2 0.3

# run

thermo		1000
run		10000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.5
  ghost atom cutoff = 10.5
  binsize = 5.25, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.085 | 3.09 | 3.096 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300            0            0    38.739265    41.378094 
    1000    307.61429  -0.85349762            0    38.869007    42.748162 
    2000    316.84849   -2.1095683            0    38.805357    42.517397 
    3000    314.15659   -1.9669177            0      38.6004    43.327219 
    4000    313.37791   -1.8445245            0    38.622242    44.646022 
    5000    313.79504   -2.1011994            0    38.419432    42.438395 
    6000    314.34351   -2.1124765            0    38.478979    44.346967 
    7000    316.05924   -2.2571113            0    38.555899     43.78324 
    8000    315.02356   -1.8808116            0    38.798459    45.155529 
    9000    317.88137   -2.1260496            0    38.922253    44.193922 
   10000    317.81667   -2.1475718            0    38.892376    43.988987 
Loop time of 0.373009 on 4 procs for 10000 steps with 1000 atoms

Performance: 2316.298 ns/day, 0.010 hours/ns, 26809.007 timesteps/s
98.6% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.043001   | 0.060502   | 0.082004   |   6.7 | 16.22
Neigh   | 0.0089996  | 0.0097498  | 0.011001   |   0.8 |  2.61
Comm    | 0.151      | 0.17826    | 0.19801    |   4.8 | 47.79
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0.066      | 0.076501   | 0.087001   |   2.9 | 20.51
Other   |            | 0.048      |            |       | 12.87

Nlocal:    250 ave 286 max 222 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Nghost:    270.5 ave 300 max 242 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    582.5 ave 742 max 424 min
Histogram: 1 1 0 0 0 0 0 0 1 1

Total # of neighbors = 2330
Ave neighs/atom = 2.33
Neighbor list builds = 88
Dangerous builds = 0
Total wall time: 0:00:00
